4-ethyl-3-[[4-methyl-6-(propylamino)pyrimidin-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one

C13H20N6OS — CID 80664663

IUPAC4-ethyl-3-[[4-methyl-6-(propylamino)pyrimidin-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCCCNc1cc(C)nc(CSc2n[nH]c(=O)n2CC)n1
InChIInChI=1S/C13H20N6OS/c1-4-6-14-10-7-9(3)15-11(16-10)8-21-13-18-17-12(20)19(13)5-2/h7H,4-6,8H2,1-3H3,(H,17,20)(H,14,15,16)
InChIKeyYOMPGMFWTJCHFR-UHFFFAOYSA-N
MW308.41 g/mol
LogP1.80
Rot. Bonds7

About 4-ethyl-3-[[4-methyl-6-(propylamino)pyrimidin-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one

4-ethyl-3-[[4-methyl-6-(propylamino)pyrimidin-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one (PubChem CID 80664663) has the molecular formula C13H20N6OS and a molecular weight of 308.41 g/mol. Its IUPAC name is 4-ethyl-3-[[4-methyl-6-(propylamino)pyrimidin-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-[[4-methyl-6-(propylamino)pyrimidin-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one
PubChem CID80664663
Molecular FormulaC13H20N6OS
Molecular Weight308.41 g/mol
Exact Mass308.14
IUPAC Name4-ethyl-3-[[4-methyl-6-(propylamino)pyrimidin-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCCCNc1cc(C)nc(CSc2n[nH]c(=O)n2CC)n1
InChIInChI=1S/C13H20N6OS/c1-4-6-14-10-7-9(3)15-11(16-10)8-21-13-18-17-12(20)19(13)5-2/h7H,4-6,8H2,1-3H3,(H,17,20)(H,14,15,16)
InChIKeyYOMPGMFWTJCHFR-UHFFFAOYSA-N
XLogP1.80
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[[4-methyl-6-(propylamino)pyrimidin-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-[[4-methyl-6-(propylamino)pyrimidin-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one (CID 80664663) is 4-ethyl-3-[[4-methyl-6-(propylamino)pyrimidin-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-[[4-methyl-6-(propylamino)pyrimidin-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-[[4-methyl-6-(propylamino)pyrimidin-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one is CCCNc1cc(C)nc(CSc2n[nH]c(=O)n2CC)n1.
What is the InChIKey of 4-ethyl-3-[[4-methyl-6-(propylamino)pyrimidin-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one?
The InChIKey is YOMPGMFWTJCHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6OS/c1-4-6-14-10-7-9(3)15-11(16-10)8-21-13-18-17-12(20)19(13)5-2/h7H,4-6,8H2,1-3H3,(H,17,20)(H,14,15,16).
What are the key properties of 4-ethyl-3-[[4-methyl-6-(propylamino)pyrimidin-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one?
4-ethyl-3-[[4-methyl-6-(propylamino)pyrimidin-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one has a molecular weight of 308.41 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[[4-methyl-6-(propylamino)pyrimidin-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 80664663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).